2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide

C24H21Cl2F3N2O3S2 — CID 126034952

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H21Cl2F3N2O3S2/c25-21-10-5-11-22(26)20(21)16-35-13-12-30-23(32)15-31(36(33,34)19-8-2-1-3-9-19)18-7-4-6-17(14-18)24(27,28)29/h1-11,14H,12-13,15-16H2,(H,30,32)
InChIKeyOMYSFYQIWXDTAM-UHFFFAOYSA-N
MW577.48 g/mol
LogP6.26
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126034952) has the molecular formula C24H21Cl2F3N2O3S2 and a molecular weight of 577.48 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126034952
Molecular FormulaC24H21Cl2F3N2O3S2
Molecular Weight577.48 g/mol
Exact Mass576.03
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H21Cl2F3N2O3S2/c25-21-10-5-11-22(26)20(21)16-35-13-12-30-23(32)15-31(36(33,34)19-8-2-1-3-9-19)18-7-4-6-17(14-18)24(27,28)29/h1-11,14H,12-13,15-16H2,(H,30,32)
InChIKeyOMYSFYQIWXDTAM-UHFFFAOYSA-N
XLogP6.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3285533
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033274
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892636
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126187588
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031772
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033153
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide (CID 126034952) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide is O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCSCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is OMYSFYQIWXDTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N2O3S2/c25-21-10-5-11-22(26)20(21)16-35-13-12-30-23(32)15-31(36(33,34)19-8-2-1-3-9-19)18-7-4-6-17(14-18)24(27,28)29/h1-11,14H,12-13,15-16H2,(H,30,32).
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 577.48 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126034952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).